Chemical Engineering Research to Fuel the Hydrogen Economy

Matt Neurock
Photo by Melissa Maki

Matt Neurock, professor of chemical engineering and chemistry, combines theory with large-scale electronic and atomistic simulations to understand electrocatalysis, which is at the heart of fuel cells.  Neurock's innovative research recently earned him one of only 13 grants from the U.S. Department of Energy’s Basic Energy Sciences program to support fundamental science projects nationwide that advance hydrogen fuel technology. 

Fuel cells are devices that enable the direct conversion of a fuel’s chemical energy into electrical energy.  They have been heralded as a key technology in decreasing our nation’s dependence on foreign oil and reducing carbon dioxide emissions, but design issues and production costs have delayed their prevalence. 

Neurock’s project is applicable to hydrogen-powered polymer electrolyte membrane (PEM) fuel cells.  The hydrogen fuel cell is touted as a cleaner alternative to current internal combustion engines which burn carbon-based fuels since the chemical reaction of hydrogen and oxygen produces electricity directly at high efficiencies and results in only water and heat as byproducts.  Challenges in the production, storage, and distribution of hydrogen have thwarted its use an alternative energy source, but now the Bush administration has prioritized research geared towards overcoming these barriers.

Neurock’s three-year grant of $405,000 will support research aimed at understanding catalysis over nanostructured materials.  A catalyst is a material that acts to accelerate a chemical reaction but is not consumed in the process.  The project’s cutting-edge modeling of electrocatalysis for fuel cells will allow Neurock to investigate the catalytic properties of platinum alloys.
 
Reducing the amount of platinum, a precious metal, in fuel cells is an important goal of the project because it would reduce production costs, making them economically feasible.  “Seventy percent of the cost of the fuel cells is from the materials that are used,” notes Neurock.

Neurock will try to determine the best alloys and optimal metal particle sizes and morphologies to enhance catalyst efficiency and durability through the use of quantum mechanics and atomistic simulations.

“We are carrying out simulations of the detailed electronic structure of the catalyst and following the molecular transformations that occur in electrocatalytic systems using quantum mechanical methods,” says Neurock.  “Then we take what we learned from quantum mechanics and embed it into atomistic simulations that can track the kinetics and electrocatalytic performance.  The simulations treat a much more realistic model of actual electrocatalyst’s environment and allow us to develop new methods of calculating what happens within a fuel cell.”

Neurock’s lab plans to collaborate with Johnson Matthey, a catalyst manufacturing company, to test the development of novel materials.  Hydrogen PEM fuel cells are targeted for application in automotive systems.